[6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate

C26H20F2O6 — CID 58471503

IUPAC[6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate
SMILESC=CC(=O)OCc1ccc2cc(OC(=O)c3ccc(COC(=O)C(=C)C)c(F)c3F)ccc2c1
InChIInChI=1S/C26H20F2O6/c1-4-22(29)32-13-16-5-6-18-12-20(9-7-17(18)11-16)34-26(31)21-10-8-19(23(27)24(21)28)14-33-25(30)15(2)3/h4-12H,1-2,13-14H2,3H3
InChIKeyPGEBLICGJRIMEQ-UHFFFAOYSA-N
MW466.44 g/mol
LogP5.19
Rot. Bonds8

About [6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate

[6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate (PubChem CID 58471503) has the molecular formula C26H20F2O6 and a molecular weight of 466.44 g/mol. Its IUPAC name is [6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate.

Molecular Properties

Compound Name[6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate
PubChem CID58471503
Molecular FormulaC26H20F2O6
Molecular Weight466.44 g/mol
Exact Mass466.12
IUPAC Name[6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate
SMILESC=CC(=O)OCc1ccc2cc(OC(=O)c3ccc(COC(=O)C(=C)C)c(F)c3F)ccc2c1
InChIInChI=1S/C26H20F2O6/c1-4-22(29)32-13-16-5-6-18-12-20(9-7-17(18)11-16)34-26(31)21-10-8-19(23(27)24(21)28)14-33-25(30)15(2)3/h4-12H,1-2,13-14H2,3H3
InChIKeyPGEBLICGJRIMEQ-UHFFFAOYSA-N
XLogP5.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(6-prop-2-enoyloxynaphthalen-2-yl)methyl 2-methylprop-2-enoate
CID 91028345
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methyl prop-2-enoate;[4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 161314193
[6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 58471467
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 14047796
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(2-methylprop-2-enoyloxymethyl)phenyl] 6-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(2-methylprop-2-enoyloxymethyl)phenyl] 6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate;[4-(prop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(prop-2-enoyloxymethyl)phenyl] 6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate;[4-(prop-2-enoyloxymethyl)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate
CID 157198874
[4-[difluoro-[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methoxy]phenyl]methyl 2-methylprop-2-enoate;[4-[difluoro-[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methoxy]phenyl]methyl 2-methylprop-2-enoate;[4-[difluoro-[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methoxy]phenyl]methyl prop-2-enoate;[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]naphthalen-2-yl]methyl 2-methylprop-2-enoate;ethane
CID 158138612
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]methyl 2-methylprop-2-enoate
CID 88614619
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471450
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-(2-methylprop-2-enoyloxymethyl)naphthalene-2-carboxylate
CID 58471446
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate
CID 89210906
[7-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 139921074

Frequently Asked Questions

What is the IUPAC name of [6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate?
The IUPAC name of [6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate (CID 58471503) is [6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate.
What is the SMILES notation for [6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate?
The canonical SMILES for [6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate is C=CC(=O)OCc1ccc2cc(OC(=O)c3ccc(COC(=O)C(=C)C)c(F)c3F)ccc2c1.
What is the InChIKey of [6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate?
The InChIKey is PGEBLICGJRIMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2O6/c1-4-22(29)32-13-16-5-6-18-12-20(9-7-17(18)11-16)34-26(31)21-10-8-19(23(27)24(21)28)14-33-25(30)15(2)3/h4-12H,1-2,13-14H2,3H3.
What are the key properties of [6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate?
[6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate has a molecular weight of 466.44 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate is sourced from PubChem (CID 58471503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).